[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate

C17H20BrNO3 — CID 2388101

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1
InChIInChI=1S/C17H20BrNO3/c18-15-8-6-14(7-9-15)17(21)22-12-16(20)19-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H,19,20)
InChIKeyZWYXLUKKQXEBNT-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.61
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 2388101) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate
PubChem CID2388101
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1
InChIInChI=1S/C17H20BrNO3/c18-15-8-6-14(7-9-15)17(21)22-12-16(20)19-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H,19,20)
InChIKeyZWYXLUKKQXEBNT-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate (CID 2388101) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate is O=C(COC(=O)c1ccc(Br)cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is ZWYXLUKKQXEBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c18-15-8-6-14(7-9-15)17(21)22-12-16(20)19-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 366.26 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2388101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).